updated WF modules

turbogenius/pyturbo/io_fort10.py

@@ -1299,6 +1299,15 @@ def onebody_list(self):
         self.read()
         return [i.v for i in self.__onebody_list]
 
+    @onebody_list.setter
+    def onebody_list(self, value_list):
+        self.read()
+        if len(self.__onebody_list) != len(value_list):
+            raise ValueError
+        for onebody, value in zip(self.__onebody_list, value_list):
+            if onebody.v != value:
+                onebody.replace(value=value, in_place=self.in_place)
+
     @property
     def start_lineno(self):
         return pygrep_lineno(self.fort10, self.start_keyword) + 1

turbogenius/pyturbo/makefort10.py

@@ -536,14 +536,14 @@ def read_default_namelist(
         # onebody part
         if flag_onebody:
             for ntyp in range(structure.ntyp):
-                namelist.set_parameter(f"onebodypar({ntyp + 1})", 1.0, "&electrons")
+                namelist.set_parameter(f"onebodypar({ntyp + 1})", 1.5, "&electrons")
             namelist.comment_out("onebodypar")
         else:
             namelist.comment_out("onebodypar")
 
         # twobody part
         for i in range(num_twobody):
-            namelist.set_parameter(f"twobodypar({i+1})", 1.0, "&electrons")
+            namelist.set_parameter(f"twobodypar({i+1})", 0.5, "&electrons")
         namelist.comment_out("twobodypar")
 
         # spin (i.e., neldiff)

turbogenius/wavefunction.py

@@ -539,6 +539,14 @@ def to_agp(
 
         if only_generate_template:
             logger.warning("A template AGP file, fort.10_out, is generated.")
+            # convertfort10
+            convertfort10_genius = Convertfort10_genius(
+                in_fort10="fort.10_in",
+                out_fort10="fort.10_out",
+                grid_size=grid_size,
+            )
+
+            convertfort10_genius.generate_input(input_name="convertfort10.input")
         else:
             # convertfort10
             convertfort10_genius = Convertfort10_genius(